Geometry & MOs

Info

ID:

193668

PubChem CID:

78422143

Reduced:

BrSO3N5C24H25 (1)

Stoich.:

ABC3D5E24F25 (1)

Weight, g/mol:

476.196765

ΔHf, kcal/mol:

79.53

Dipole, Da:

15.06

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.854734

Charge, e:

 1

Chem-info

IUPAC name:

2-[[5-(3,4-dimethoxyphenyl)-4-ethyl-1,2,4-triazolidin-4-ium-3-yl]sulfanyl]-N'-[(3-methoxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]acetohydrazide

Drug info:

PubChemData

Smile

COC1=CC(=CNNC(=O)CSC2NNC([NH+]2C3=CC=C(C=C3)Br)C4=CC=CC=C4)C=CC1=O

DOS

IR

Vibrations